Ab initio study of Xe_nI⁻ (n = 1–6) clusters

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• 作者：Xinying Li ; Yongfang Zhao ; Xiaogong Jing ; Fengli Liu and Fengyou Hao
• 关键词：Xe_nI⁻ ; (n = 1– ; 6) clusters ; Geometrical structure and stability ; Electron affinity
• 刊名：Chemical Physics
• 出版年：2006
• 出版时间：29 September 2006
• 年：2006
• 卷：328
• 期：1-3
• 页码：64-68
• 全文大小：160 K

文摘

The structures, stabilities and electron affinities of Xe_nI⁻ (n = 1–6) clusters were studied at MP2 theoretical level. In the global minimum energy structures, all the Xe atoms contact the central iodine anion. The electron correlation effects on the geometry and stability is investigated and it stabilizes title clusters. The calculated electron affinities are in good agreement with the experimental results. The Xe₆I⁻ has the biggest fragmentation energy and thus it is the most stable species.